Task: analyze forbidden bonds, certain Ti-O-C angles on: (i) crest conformers, (ii) xtb optimization steps (iii) DFT opt steps
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Setup
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Import libraries
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Helper functions
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Define some constants
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Analysis: forbidden bond distances, Ti-O-C angles, etc
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1. Define features of interest: bonds, angles, etc.
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2. Define datasets
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Define dataset(s) containing CREST conformers
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Define dataset(s) containing xtb optimization trajectories
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Define dataset(s) containing DFT optimization trajectories
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3. Analysis of forbidden bonds
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Plot forbidden bonds distances for CREST conformers
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Plot forbidden bonds distances for xtb optimization steps
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Plot forbidden bonds distances: DFT optimization steps, reoptimize CREST best with DFT
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4. Analysis of Ti-O-C angles
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Ti-O-C angles of CREST conformers
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Ti-O-C angles with xtb optimization
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Ti-O-C angles with DFT
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Histograms
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Box-plots
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End
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